Materials Data on Ba3In2F12 by Materials Project

Abstract

Ba3In2F12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.70 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, edges with five equivalent BaF12 cuboctahedra, edges with four equivalent InF7 pentagonal bipyramids, and faces with two equivalent InF7 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.83–2.97 Å. In3+ is bonded to seven F1- atoms to form distorted InF7 pentagonal bipyramids that share edges with four equivalent BaF12 cuboctahedra, an edgeedge with one InF7 pentagonal bipyramid, and faces with two equivalent BaF12 cuboctahedra. There are a spread of In–F bond distances ranging from 2.15–2.23 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one In3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one In3+ atom. In the third F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form distorted edge-sharing FBa2In2 tetrahedra.